2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone

C17H23N3O — CID 104615113

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)NCCN2)N1CCCC2CCCC21
InChIInChI=1S/C17H23N3O/c21-17(20-10-2-4-12-3-1-5-16(12)20)13-6-7-14-15(11-13)19-9-8-18-14/h6-7,11-12,16,18-19H,1-5,8-10H2
InChIKeyYAKATGBPPFWVLA-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.93
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone (PubChem CID 104615113) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone
PubChem CID104615113
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)NCCN2)N1CCCC2CCCC21
InChIInChI=1S/C17H23N3O/c21-17(20-10-2-4-12-3-1-5-16(12)20)13-6-7-14-15(11-13)19-9-8-18-14/h6-7,11-12,16,18-19H,1-5,8-10H2
InChIKeyYAKATGBPPFWVLA-UHFFFAOYSA-N
XLogP2.93
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-hydroxyphenyl)methanone
CID 107075495
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-sulfanylphenyl)methanone
CID 107031199
pyrrolidin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone
CID 96599561
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyridin-2-one
CID 65320539
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
(2-cyclopentylpyrrolidin-1-yl)-(1H-indol-6-yl)methanone
CID 61073765
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone (CID 104615113) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone is O=C(c1ccc2c(c1)NCCN2)N1CCCC2CCCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone?
The InChIKey is YAKATGBPPFWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c21-17(20-10-2-4-12-3-1-5-16(12)20)13-6-7-14-15(11-13)19-9-8-18-14/h6-7,11-12,16,18-19H,1-5,8-10H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone has a molecular weight of 285.39 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone is sourced from PubChem (CID 104615113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).